CID 465227

Chembl305436

Structural Information

Molecular Formula
C43H42N6O7S2
SMILES
C1=CC=C(C=C1)C[C@@H](CC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NS(=O)(=O)C4=CC=CC=N4)O)NC(=O)C5=CC=CC=C5NS(=O)(=O)C6=CC=CC=N6
InChI
InChI=1S/C43H42N6O7S2/c50-39(38(30-32-17-5-2-6-18-32)47-43(52)35-20-8-10-22-37(35)49-58(55,56)41-24-12-14-28-45-41)26-25-33(29-31-15-3-1-4-16-31)46-42(51)34-19-7-9-21-36(34)48-57(53,54)40-23-11-13-27-44-40/h1-24,27-28,33,38-39,48-50H,25-26,29-30H2,(H,46,51)(H,47,52)/t33-,38+,39+/m1/s1
InChIKey
PFZKTRAEWBCIIG-IUNOAQLMSA-N
Compound name
N-[(2R,5S,6S)-5-hydroxy-1,7-diphenyl-6-[[2-(pyridin-2-ylsulfonylamino)benzoyl]amino]heptan-2-yl]-2-(pyridin-2-ylsulfonylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.2556 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.26288 258.3
[M+Na]+ 841.24482 251.9
[M-H]- 817.24832 267.4
[M+NH4]+ 836.28942 244.8
[M+K]+ 857.21876 247.7
[M+H-H2O]+ 801.25286 245.3
[M+HCOO]- 863.25380 262.1
[M+CH3COO]- 877.26945 293.9
[M+Na-2H]- 839.23027 267.7
[M]+ 818.25505 257.0
[M]- 818.25615 257.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.